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摘要
Phenalenyl pi-dimer (PLY2) has recently attracted intensive research interest due to its unique structure and binding characteristics (two-electron/12-center bonding). The directional transfer of electron or electron pair under the external electric field can produce a new structure with interesting properties. In the present work, we investigate for the first time the effect of the external electric field along the main molecule axis on PLY2. Two unpaired electrons between two layers are gradually shifted to the upper layer with increasing of the external electric field strength (F-ext): the weaker the twoelectron/12-center bonding, the stronger the electrostatic interaction between two layers. Significantly, a small increment of F makes a big difference: the interlayer distance in the PLY2 is sharply elongated from 3.241 A (F = 203 x 10(-4) au) to 3.485 A (F = 204 X 10(-4) au), which leads to the two-electron/12-center bonding breaking at 204 X 10(-4) au. Therefore, the F = 204 X 10-4 au is regarded as the critical electric field. In this case, the interaction between two layers in PLY, is exclusively governed by the electrostatic interaction. Besides this, the effect of the external electric field brings some distinctive changes in its diradical character (y(0)), the Wiberg bond index (WBI), the interaction energy (E-int), and the frontier molecular orbital (FMO) that can be used to explore the conversion between bonding and electrostatic interactions. This study can deepen the understanding for the effect of the external electric field on structures and electric properties for molecule and be an open a door for the discovery and development of new switching devices.
- 出版日期2017-2-23
- 单位东北师范大学
